5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione

C25H23ClF2N2O6S — CID 122543918

About 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 122543918) has the molecular formula C25H23ClF2N2O6S and a molecular weight of 552.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122543918
• Molecular Formula: C25H23ClF2N2O6S
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.09
• IUPAC Name: 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3cccc(OC(C)(F)F)c3)sc21
• InChI: InChI=1S/C25H23ClF2N2O6S/c1-25(27,28)36-17-6-3-5-16(13-17)35-23-18(20(32)14-7-9-15(26)10-8-14)19-21(33)30(11-4-12-31)24(34)29(2)22(19)37-23/h3,5-10,13,20,31-32H,4,11-12H2,1-2H3
• InChIKey: SMOPDAVAACQCCC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 122543918) is 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3cccc(OC(C)(F)F)c3)sc21.

What is the InChIKey of 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SMOPDAVAACQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6S/c1-25(27,28)36-17-6-3-5-16(13-17)35-23-18(20(32)14-7-9-15(26)10-8-14)19-21(33)30(11-4-12-31)24(34)29(2)22(19)37-23/h3,5-10,13,20,31-32H,4,11-12H2,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione?

5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 552.98 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122543918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).